1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione

C19H19NO6 — CID 90363491

About 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione

1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione (PubChem CID 90363491) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione
• PubChem CID: 90363491
• Molecular Formula: C19H19NO6
• Molecular Weight: 357.36 g/mol
• Exact Mass: 357.12
• IUPAC Name: 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2ccccn2)c(OC)c2c1OCCO2
• InChI: InChI=1S/C19H19NO6/c1-23-16-11-12(17(24-2)19-18(16)25-9-10-26-19)14(21)6-7-15(22)13-5-3-4-8-20-13/h3-5,8,11H,6-7,9-10H2,1-2H3
• InChIKey: GSKNJQAQRYZBFK-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 83.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.36
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione?

The IUPAC name of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione (CID 90363491) is 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione.

What is the SMILES notation for 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione?

The canonical SMILES for 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccccn2)c(OC)c2c1OCCO2.

What is the InChIKey of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione?

The InChIKey is GSKNJQAQRYZBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-23-16-11-12(17(24-2)19-18(16)25-9-10-26-19)14(21)6-7-15(22)13-5-3-4-8-20-13/h3-5,8,11H,6-7,9-10H2,1-2H3.

What are the key properties of 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione?

1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione has a molecular weight of 357.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione is sourced from PubChem (CID 90363491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).